3-[6-[3,3-dimethyl-1-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione

C32H33FN4O3 — CID 177016078

About 3-[6-[3,3-dimethyl-1-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione

3-[6-[3,3-dimethyl-1-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione (PubChem CID 177016078) has the molecular formula C32H33FN4O3 and a molecular weight of 540.64 g/mol. Its IUPAC name is 3-[6-[3,3-dimethyl-1-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3,3-dimethyl-1-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
• PubChem CID: 177016078
• Molecular Formula: C32H33FN4O3
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.25
• IUPAC Name: 3-[6-[3,3-dimethyl-1-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
• SMILES: Cc1nc(-c2ccc(CN3CCC(c4ccc5ncc(C6CCC(=O)NC6=O)cc5c4F)C(C)(C)C3)cc2)co1
• InChI: InChI=1S/C32H33FN4O3/c1-19-35-28(17-40-19)21-6-4-20(5-7-21)16-37-13-12-26(32(2,3)18-37)24-8-10-27-25(30(24)33)14-22(15-34-27)23-9-11-29(38)36-31(23)39/h4-8,10,14-15,17,23,26H,9,11-13,16,18H2,1-3H3,(H,36,38,39)
• InChIKey: IVVFNIMSNDXIKD-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3,3-dimethyl-1-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3,3-dimethyl-1-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione (CID 177016078) is 3-[6-[3,3-dimethyl-1-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3,3-dimethyl-1-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3,3-dimethyl-1-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione is Cc1nc(-c2ccc(CN3CCC(c4ccc5ncc(C6CCC(=O)NC6=O)cc5c4F)C(C)(C)C3)cc2)co1.

What is the InChIKey of 3-[6-[3,3-dimethyl-1-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione?

The InChIKey is IVVFNIMSNDXIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O3/c1-19-35-28(17-40-19)21-6-4-20(5-7-21)16-37-13-12-26(32(2,3)18-37)24-8-10-27-25(30(24)33)14-22(15-34-27)23-9-11-29(38)36-31(23)39/h4-8,10,14-15,17,23,26H,9,11-13,16,18H2,1-3H3,(H,36,38,39).

What are the key properties of 3-[6-[3,3-dimethyl-1-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione?

3-[6-[3,3-dimethyl-1-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione has a molecular weight of 540.64 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3,3-dimethyl-1-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177016078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).